N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide

About N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide

N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (PubChem CID 142470993) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.

Molecular Properties

Compound Name	N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
PubChem CID	142470993
Molecular Formula	C28H29ClN4O4
Molecular Weight	521.02 g/mol
Exact Mass	520.19
IUPAC Name	N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILES	CC(=O)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)c(Cl)c1)c1nc[nH]c(=O)c1O
InChI	InChI=1S/C28H29ClN4O4/c1-19(34)30-16-24(26-27(35)28(36)32-18-31-26)14-22-7-9-23(25(29)15-22)8-6-20-2-4-21(5-3-20)17-33-10-12-37-13-11-33/h2-5,7,9,15,18,24,35H,10-14,16-17H2,1H3,(H,30,34)(H,31,32,36)
InChIKey	HKPXFDYAXKFNPS-UHFFFAOYSA-N
XLogP	2.82
TPSA	107.55 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?

The IUPAC name of N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (CID 142470993) is N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.

What is the SMILES notation for N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?

The canonical SMILES for N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is CC(=O)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)c(Cl)c1)c1nc[nH]c(=O)c1O.

What is the InChIKey of N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?

The InChIKey is HKPXFDYAXKFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-19(34)30-16-24(26-27(35)28(36)32-18-31-26)14-22-7-9-23(25(29)15-22)8-6-20-2-4-21(5-3-20)17-33-10-12-37-13-11-33/h2-5,7,9,15,18,24,35H,10-14,16-17H2,1H3,(H,30,34)(H,31,32,36).

What are the key properties of N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?

N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide has a molecular weight of 521.02 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is sourced from PubChem (CID 142470993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).